I’m using the latest version of Psi4 (1.4a1.dev60) on Fedora 28/29 and encountered the problem with segmentation fault. Here is some input:
molecule {
0 3
H 0.14748 -1.86719 0.82318
N 0.22937 -0.87127 0.58052
O 0.68847 -0.78564 -0.71211
O -0.64741 -0.08013 0.99612
N -0.23139 1.69102 -0.83138
H -1.25902 1.75249 -0.85594
H 0.25985 1.10119 -0.80404
H 0.02703 2.29628 -0.03930
}
set {
basis cc-pvdz
reference uhf
}
gradient('b3lyp')
It reproduced with every methods (DFT, MP2, OMP2, CCSD, SCF) and basis sets (cc-pvdz, sto-3g, 6-31g). I guess, the problem is analytic gradients. It is always stops at SCF GRAD module. With dertype='energy' the routine works clear.
Any chance there’s an ubuntu or conda libint package around such that the build-time libint could be different from the runtime-loaded libint? If those two are built with different max AM, a runtime segfault is what happens. peripherally-relevant post
I can’t find a specific directly, but I’m confident psi has built and at least quick-tested with a GCC 8.